(2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine;ethane

C21H30F2N2 — CID 145092298

IUPAC(2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine;ethane
SMILESCC.[H]/N=C/C=C(\C=C(C)C)C1=CC2=C(C=C(C(F)F)C1)N(C)CCC2
InChIInChI=1S/C19H24F2N2.C2H6/c1-13(2)9-14(6-7-22)16-10-15-5-4-8-23(3)18(15)12-17(11-16)19(20)21;1-2/h6-7,9-10,12,19,22H,4-5,8,11H2,1-3H3;1-2H3/b14-6+,22-7+;
InChIKeyQNNJNPIYEMZVJQ-XLTGYZFQSA-N
MW348.48 g/mol
LogP6.06
Rot. Bonds4

About (2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine;ethane

(2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine;ethane (PubChem CID 145092298) has the molecular formula C21H30F2N2 and a molecular weight of 348.48 g/mol. Its IUPAC name is (2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine;ethane.

Molecular Properties

Compound Name(2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine;ethane
PubChem CID145092298
Molecular FormulaC21H30F2N2
Molecular Weight348.48 g/mol
Exact Mass348.24
IUPAC Name(2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine;ethane
SMILESCC.[H]/N=C/C=C(\C=C(C)C)C1=CC2=C(C=C(C(F)F)C1)N(C)CCC2
InChIInChI=1S/C19H24F2N2.C2H6/c1-13(2)9-14(6-7-22)16-10-15-5-4-8-23(3)18(15)12-17(11-16)19(20)21;1-2/h6-7,9-10,12,19,22H,4-5,8,11H2,1-3H3;1-2H3/b14-6+,22-7+;
InChIKeyQNNJNPIYEMZVJQ-XLTGYZFQSA-N
XLogP6.06
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine
CID 145092299
N-[3-butyl-6-(difluoromethyl)-1,2-dihydropyridin-4-yl]ethanimine
CID 154643434
[6-[(Z)-but-2-en-2-yl]-1-methyl-3,4-dihydro-2H-pyridin-5-yl]methanimine
CID 170069853
N-[(E)-4-imino-3-methylbut-2-en-2-yl]-N,3-dimethyl-1-(2-methylcyclohexa-1,3-dien-1-yl)but-2-en-1-amine
CID 143440452

Frequently Asked Questions

What is the IUPAC name of (2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine;ethane?
The IUPAC name of (2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine;ethane (CID 145092298) is (2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine;ethane.
What is the SMILES notation for (2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine;ethane?
The canonical SMILES for (2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine;ethane is CC.[H]/N=C/C=C(\C=C(C)C)C1=CC2=C(C=C(C(F)F)C1)N(C)CCC2.
What is the InChIKey of (2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine;ethane?
The InChIKey is QNNJNPIYEMZVJQ-XLTGYZFQSA-N. The full InChI is InChI=1S/C19H24F2N2.C2H6/c1-13(2)9-14(6-7-22)16-10-15-5-4-8-23(3)18(15)12-17(11-16)19(20)21;1-2/h6-7,9-10,12,19,22H,4-5,8,11H2,1-3H3;1-2H3/b14-6+,22-7+;.
What are the key properties of (2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine;ethane?
(2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine;ethane has a molecular weight of 348.48 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine;ethane is sourced from PubChem (CID 145092298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).